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Layer-sliding-mediated reversible tuning of interfacial electronic and optical properties of intercalated ZrO2/MoS2 van der Waals heterostructure

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Abstract

Effective techniques capable of tuning the properties of van der Waals (vdW) layered materials in a controllable as well as reversible manner are elusive. To demonstrate our proposed technique, an advantageous two-dimensional heterostructure (HS) is modeled using ZrO2 and MoS2 layers. Afterwards, variation of structural, electronic, interfacial and optical properties is performed by sliding one layer of the intercalated ZrO2/MoS2 vdW-HS over another. Electronic band structure calculations show a transition from metallic to semiconducting character upon Li intercalation. As the layer-sliding proceeds, mixing of bands across the Fermi level occurs and is intensified resulting in a metallic character vdW-HS obtained at the completion of the sliding pathway. It is found that Li-intercalation greatly upturns the charge transfer towards 2H–ZrO2 layer as compared to the unintercalated vdW-HS. Dielectric function is profoundly affected by Li-intercalation, and the maximum absorption region and polarization is reduced by 31 and 28%, respectively.

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The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

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Authors and Affiliations

  1. Department of Chemistry, University of Management and Technology, C-II, Johar Town, Lahore, 54770, Pakistan

    M. W. Younis & Toheed Akhter

  2. Department of Physics, University of Education, Lahore, Pakistan

    Masood Yousaf, Hamza Naeem & Mubashar Ali

  3. Department of Physics, Riphah International University, Lahore, Pakistan

    Junaid Munir

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Younis, M.W., Akhter, T., Yousaf, M. et al. Layer-sliding-mediated reversible tuning of interfacial electronic and optical properties of intercalated ZrO2/MoS2 van der Waals heterostructure. Journal of Materials Research 38, 4995–5007 (2023). https://doi.org/10.1557/s43578-023-01209-0

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